Molecule card · MolClass #34466
47204454
47204454: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 47204454Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34466
- InChIKey
- ABNIXZPHXZZTEL-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)c2ccc(C=Cc1cccc[n+]1(C))c(c2)OC
- Standard InChI
- InChI=1S/C19H25N2O/c1-5-21(6-2)18-13-11-16(19(15-18)22-4)10-12-17-9-7-8-14-20(17)3/h7-15H,5-6H2,1-4H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)C=Cc2cccc[nH+]2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 16.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.682
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 47204454